Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_v8oqjm6d2uhb6r1b7pfvocels5, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2R)-2-amino-2-phenyl-ethyl]amino]-1-isobutyl-pyrazin-2-one 3-[[(2R)-2-amino-2-phenyl-ethyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.04 5.91 -45.67 4 5 1 75 287.387 6 ↓
Hi High (pH 8-9.5) -0.04 5.56 -8.96 3 5 0 73 286.379 6 ↓
Lo Low (pH 4.5-6) -0.04 6.36 -108.34 5 5 2 76 288.395 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2S)-2-amino-2-phenyl-ethyl]amino]-1-isobutyl-pyrazin-2-one 3-[[(2S)-2-amino-2-phenyl-ethyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.04 5.91 -45.82 4 5 1 75 287.387 6 ↓
Hi High (pH 8-9.5) -0.04 5.47 -9.09 3 5 0 73 286.379 6 ↓
Lo Low (pH 4.5-6) -0.04 6.36 -108.43 5 5 2 76 288.395 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2R)-2-amino-2-phenyl-ethyl]amino]-1-tert-butyl-pyrazin-2-one 3-[[(2R)-2-amino-2-phenyl-ethyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.03 5.59 -45.14 4 5 1 75 287.387 5 ↓
Hi High (pH 8-9.5) 0.03 5.15 -8.45 3 5 0 73 286.379 5 ↓
Lo Low (pH 4.5-6) 0.03 5.96 -107.37 5 5 2 76 288.395 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2S)-2-amino-2-phenyl-ethyl]amino]-1-tert-butyl-pyrazin-2-one 3-[[(2S)-2-amino-2-phenyl-ethyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.03 5.59 -45.1 4 5 1 75 287.387 5 ↓
Hi High (pH 8-9.5) 0.03 5.24 -8.36 3 5 0 73 286.379 5 ↓
Lo Low (pH 4.5-6) 0.03 5.96 -107.44 5 5 2 76 288.395 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2R)-2-amino-2-phenyl-ethyl]amino]-1-methyl-pyrazin-2-one 3-[[(2R)-2-amino-2-phenyl-ethyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.16 3.77 -46.49 4 5 1 75 245.306 4 ↓
Hi High (pH 8-9.5) -1.16 3.33 -9.56 3 5 0 73 244.298 4 ↓
Lo Low (pH 4.5-6) -1.16 4.14 -107.83 5 5 2 76 246.314 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2S)-2-amino-2-phenyl-ethyl]amino]-1-methyl-pyrazin-2-one 3-[[(2S)-2-amino-2-phenyl-ethyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.16 3.77 -46.52 4 5 1 75 245.306 4 ↓
Hi High (pH 8-9.5) -1.16 3.41 -9.55 3 5 0 73 244.298 4 ↓
Lo Low (pH 4.5-6) -1.16 4.14 -107.86 5 5 2 76 246.314 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-guanidinooxyethyl)-N-methyl-2-[6-methyl-2-oxo-3-[2-(p-tolyl)ethylamino]pyrazin-1-yl]acetamide N-(2-guanidinooxyethyl)-N-methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 37 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 37 0.35 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 37 0.35 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.37 7.9 -48.83 6 10 1 140 416.506 11 ↓
Mid Mid (pH 6-8) 0.37 7.89 -18.35 5 10 0 138 415.498 11 ↓

Parameters Provided:

ring.id = 286436
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 286436 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=286436&filter.purchasability=annotated

Embed Link to Results